Dear Amber users,
I have carried out a 1 ns long simulation printing the output file every
5000 steps (ntpr=5000), but then I realized I needed the energy values
every 500 steps. So I took the same random seed written in the original
md.out file (attached md6-original.out : Note: ig = -1. Setting random
seed to 454827 based on wallclock time in microseconds. ), and started
the simulation again just changing the output frequency (attached
md6-repeated.out). Both simulations started with the same initial
conditions (ntx=7) obtained from the previous simulation. Unfortunately,
I still don't get identical results in the outputs and in the
trajectories (see the output files attached, take a look at NSTEP = 5000). What can be the reason for
this, and how can I get an identical trajectory with energy values
printed more often?
Thank you and best regards,
Sergey
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Received on Thu Mar 29 2018 - 02:00:02 PDT
